Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3281 | 3131 | ||||||
2 | A' | 3189 | 3043 | ||||||
3 | A' | 3172 | 3027 | ||||||
4 | A' | 1712 | 1634 | ||||||
5 | A' | 1649 | 1574 | ||||||
6 | A' | 1424 | 1359 | ||||||
7 | A' | 1295 | 1236 | ||||||
8 | A' | 1165 | 1112 | ||||||
9 | A' | 907 | 866 | ||||||
10 | A' | 624 | 596 | ||||||
11 | A' | 349 | 333 | -157 | A' | 490 | +-50 | ||
12 | A" | 1014 | 967 | ||||||
13 | A" | 1006 | 960 | ||||||
14 | A" | 688 | 657 | ||||||
15 | A" | 182 | 174 | 24 | A" | 150 | +-20 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.